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CHEBI:70198 - (7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol

ChEBI IDCHEBI:70198
ChEBI Name(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol
Stars
ASCII Name(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol
DefinitionA neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis.
Last Modified7 April 2017
DownloadsMolfile
FormulaC19H22O6
Net Charge0
Average Mass346.379
Monoisotopic Mass346.14164
SMILESCOc1cc([C@@H]2Oc3cc(CCCO)ccc3O[C@H]2CO)ccc1O
InChIInChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1
InChIKeyVSJGYMSTWHUFMX-OALUTQOASA-N
Species of MetaboliteComponentSourceComments
Taxus yunnanensis (ncbitaxon:147275) xylem (BTO:0001468) PubMed (21138310) Previous component: wood; Aqueous extract of air-dried, powdered wood
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) has role plant metabolite (CHEBI:76924)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a guaiacols (CHEBI:134251)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a neolignan (CHEBI:25497)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a oxacycle (CHEBI:38104)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a triol (CHEBI:27136)
IUPAC Name 
4-[(2S,3S)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol
Registry NumbersSources
Reaxys:5856696Reaxys
Citations